data_AST # _chem_comp.id AST _chem_comp.name ARSENITE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "As O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -3 _chem_comp.pdbx_initial_date 2002-05-06 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 122.920 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AST _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag Y _chem_comp.pdbx_model_coordinates_db_code ? _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal AST AS AS AS 0 0 N N N 3.942 13.300 10.564 ? ? ? AS AST 1 AST O1 O1 O -1 1 N N N 4.741 11.702 10.424 ? ? ? O1 AST 2 AST O2 O2 O -1 1 N N N 2.202 13.383 10.296 ? ? ? O2 AST 3 AST O3 O3 O -1 1 N N N 4.897 14.784 10.635 ? ? ? O3 AST 4 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal AST AS O1 SING N N 1 AST AS O2 SING N N 2 AST AS O3 SING N N 3 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor AST SMILES ACDLabs 10.04 "[O-][As]([O-])[O-]" AST SMILES_CANONICAL CACTVS 3.341 "[O-][As]([O-])[O-]" AST SMILES CACTVS 3.341 "[O-][As]([O-])[O-]" AST SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[O-][As]([O-])[O-]" AST SMILES "OpenEye OEToolkits" 1.5.0 "[O-][As]([O-])[O-]" AST InChI InChI 1.03 "InChI=1S/AsO3/c2-1(3)4/q-3" AST InChIKey InChI 1.03 OWTFKEBRIAXSMO-UHFFFAOYSA-N # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier AST "SYSTEMATIC NAME" ACDLabs 10.04 arsenite AST "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 arsorite # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AST "Create component" 2002-05-06 RCSB AST "Modify descriptor" 2011-06-04 RCSB ##